PubChemLite - Ganodermic acid tq (C32H46O5)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)OC(=O)C

InChI

InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+

InChIKey

JVABUELIHJXLKP-RGVLZGJSSA-N

Compound name

(E)-6-(15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.34181	222.5
[M+Na]+	533.32375	226.4
[M-H]-	509.32725	224.3
[M+NH4]+	528.36835	240.8
[M+K]+	549.29769	221.7
[M+H-H2O]+	493.33179	218.2
[M+HCOO]-	555.33273	225.7
[M+CH3COO]-	569.34838	247.3
[M+Na-2H]-	531.30920	217.1
[M]+	510.33398	222.6
[M]-	510.33508	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.34181

222.5

[M+Na]+

533.32375

226.4

[M-H]-

509.32725

224.3

[M+NH4]+

528.36835

240.8

[M+K]+

549.29769

221.7

[M+H-H2O]+

493.33179

218.2

[M+HCOO]-

555.33273

225.7

[M+CH3COO]-

569.34838

247.3

[M+Na-2H]-

531.30920

217.1

[M]+

510.33398

222.6

[M]-

510.33508

222.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ganodermic acid tq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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